Summary

IMPPAT Phytochemical identifier: IMPHY008707

Phytochemical name: biochanin A

Synonymous chemical names:
5,7-dihydroxy-4'-methoxyisoflavone, 5,7-dihydroxy-4-methoxy isoflavone, biochanin a, biochanin-a, biochannin a

External chemical identifiers:
CID:5280373, ChEMBL:CHEMBL131921, ChEBI:17574, ZINC:ZINC000018847037, FDASRS:U13J6U390T, SureChEMBL:SCHEMBL61258, MolPort-000-424-557

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

InChIKey:
WUADCCWRTIWANL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cO)ccc6)O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.12

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Chemical structure download